6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one

C10H7BrF3NO2 — CID 166092314

IUPAC6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one
SMILESCC1(O)NC(=O)c2c(F)cc(Br)cc2C1(F)F
InChIInChI=1S/C10H7BrF3NO2/c1-9(17)10(13,14)5-2-4(11)3-6(12)7(5)8(16)15-9/h2-3,17H,1H3,(H,15,16)
InChIKeyWZUMIOBMLAWXAL-UHFFFAOYSA-N
MW310.07 g/mol
LogP2.13
Rot. Bonds

About 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one

6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one (PubChem CID 166092314) has the molecular formula C10H7BrF3NO2 and a molecular weight of 310.07 g/mol. Its IUPAC name is 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one
PubChem CID166092314
Molecular FormulaC10H7BrF3NO2
Molecular Weight310.07 g/mol
Exact Mass308.96
IUPAC Name6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one
SMILESCC1(O)NC(=O)c2c(F)cc(Br)cc2C1(F)F
InChIInChI=1S/C10H7BrF3NO2/c1-9(17)10(13,14)5-2-4(11)3-6(12)7(5)8(16)15-9/h2-3,17H,1H3,(H,15,16)
InChIKeyWZUMIOBMLAWXAL-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3,3-diethyl-7-fluoro-1H-indol-2-one
CID 24824339
6,8-dibromo-3-fluoro-4,4-dimethylnaphthalen-1-one
CID 167433699
7-bromo-5-fluoro-3-methyl-1H-quinolin-2-one
CID 169110544
6-bromo-2,3-dideuterio-8-fluoro-4,4-dimethyl-1,3-dihydroisoquinoline
CID 175743250
6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
9-bromo-4,7-difluoro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 68759173
3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one
CID 149117860
(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
CID 121317222
ethane;8-fluoro-6-methylspiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 171659982
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
5-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
CID 69199578
1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 170211852

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one (CID 166092314) is 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one is CC1(O)NC(=O)c2c(F)cc(Br)cc2C1(F)F.
What is the InChIKey of 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one?
The InChIKey is WZUMIOBMLAWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO2/c1-9(17)10(13,14)5-2-4(11)3-6(12)7(5)8(16)15-9/h2-3,17H,1H3,(H,15,16).
What are the key properties of 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one?
6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one has a molecular weight of 310.07 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4,8-trifluoro-3-hydroxy-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).